@MOLECULE 127404 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1463 -1.6336 -0.4118 O.2 1 noname -0.2509 2 C1 -0.3248 -0.8044 -1.3300 C.2 1 noname 0.1314 3 N1 0.3888 -0.7766 -2.4887 N.3 1 noname -0.0966 4 N2 -1.2443 0.1721 -1.2997 N.3 1 noname -0.1028 5 C2 -0.0992 0.2520 -3.2085 C.2 1 noname 0.0661 6 C3 1.4505 -1.6737 -2.9147 C.3 1 noname 0.0238 7 C4 -1.0969 0.8579 -2.4388 C.2 1 noname 0.0538 8 C5 -2.1780 0.4247 -0.2738 C.3 1 noname 0.0008 9 C6 0.2035 0.7480 -4.4902 C.2 1 noname 0.0551 10 C7 2.8895 -1.0643 -2.7309 C.3 1 noname -0.0341 11 C8 1.2694 -3.1845 -2.5287 C.3 1 noname -0.0341 12 C9 -1.7725 2.0189 -2.8730 C.2 1 noname 0.0381 13 N3 1.0595 0.1637 -5.3588 N.2 1 noname -0.2133 14 C10 -0.4849 1.9333 -4.8957 C.2 1 noname 0.0304 15 C11 4.0003 -2.0463 -2.2396 C.3 1 noname -0.0255 16 C12 2.0298 -3.5367 -1.2179 C.3 1 noname -0.0255 17 N4 -1.4036 2.5051 -4.0905 N.2 1 noname -0.2293 18 C13 1.2819 0.6794 -6.6088 C.2 1 noname 0.0274 19 C14 -0.2531 2.5177 -6.1652 C.2 1 noname 0.0059 20 C15 3.5390 -3.1193 -1.1961 C.3 1 noname 0.0542 21 C16 2.1679 -0.0156 -7.4941 C.2 1 noname 0.0192 22 C17 0.6459 1.8876 -7.0306 C.2 1 noname 0.0014 23 O2 4.3266 -4.2924 -1.3684 O.3 1 noname -0.3930 24 C18 3.2669 -0.7746 -6.9931 C.2 1 noname 0.0454 25 C19 2.0193 -0.0064 -8.9218 C.2 1 noname 0.0454 26 N5 4.1058 -1.4250 -7.8460 N.2 1 noname -0.1854 27 N6 2.8867 -0.6603 -9.7390 N.2 1 noname -0.1854 28 C20 3.9372 -1.3767 -9.2104 C.2 1 noname 0.1257 29 O3 4.7952 -2.0268 -10.0251 O.3 1 noname -0.2089 30 C21 5.8691 -1.1632 -10.3676 C.3 1 noname 0.0456 31 H1 1.2397 -1.6692 -3.9841 H 1 noname 0.0476 32 H2 -2.5425 -0.5212 0.1268 H 1 noname 0.0404 33 H3 -1.6984 0.9953 0.5216 H 1 noname 0.0404 34 H4 -3.0148 0.9953 -0.6765 H 1 noname 0.0404 35 H5 3.2034 -0.7554 -3.7280 H 1 noname 0.0284 36 H6 2.7921 -0.3244 -1.9365 H 1 noname 0.0284 37 H7 0.2103 -3.3232 -2.3116 H 1 noname 0.0284 38 H8 1.7441 -3.7647 -3.3199 H 1 noname 0.0284 39 H9 -2.5473 2.5194 -2.2921 H 1 noname 0.0857 40 H10 4.3010 -2.6090 -3.1233 H 1 noname 0.0293 41 H11 4.7264 -1.4239 -1.7166 H 1 noname 0.0293 42 H12 1.5494 -2.9482 -0.4362 H 1 noname 0.0293 43 H13 2.0236 -4.6253 -1.1620 H 1 noname 0.0293 44 H14 -0.7568 3.4348 -6.4704 H 1 noname 0.0646 45 H15 3.7467 -2.7066 -0.2089 H 1 noname 0.0600 46 H16 0.8456 2.3266 -8.0081 H 1 noname 0.0646 47 H17 4.5647 -4.6470 -0.5086 H 1 noname 0.2104 48 H18 3.4720 -0.8603 -5.9260 H 1 noname 0.0848 49 H19 1.2038 0.5258 -9.4117 H 1 noname 0.0848 50 H20 6.3371 -0.7869 -9.4579 H 1 noname 0.0536 51 H21 6.6050 -1.7135 -10.9539 H 1 noname 0.0536 52 H22 5.4896 -0.3264 -10.9539 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 20 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 30 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1